4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide

C21H17BrN2O2 — CID 6868981

IUPAC4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O2/c22-19-11-9-18(10-12-19)21(25)24-23-14-17-7-4-8-20(13-17)26-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,24,25)/b23-14+
InChIKeyRVULRFTVEHUYDI-OEAKJJBVSA-N
MW409.28 g/mol
LogP4.79
Rot. Bonds6

About 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide

4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide (PubChem CID 6868981) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
PubChem CID6868981
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O2/c22-19-11-9-18(10-12-19)21(25)24-23-14-17-7-4-8-20(13-17)26-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,24,25)/b23-14+
InChIKeyRVULRFTVEHUYDI-OEAKJJBVSA-N
XLogP4.79
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide (CID 6868981) is 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The InChIKey is RVULRFTVEHUYDI-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c22-19-11-9-18(10-12-19)21(25)24-23-14-17-7-4-8-20(13-17)26-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,24,25)/b23-14+.
What are the key properties of 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide has a molecular weight of 409.28 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6868981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).